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Molecule
L-Alanine, Phenylmethyl Ester, Hydrochloride (1:1)
CAS: 5557-83-5 · C10H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5557-83-5
- Molecular Formula
- C10H14ClNO2
- Molecular Mass
- 215.68 g/mol
Identifiers
CAS Registry Number
5557-83-5
SMILES
C[C@H](N)C(=O)OCc1ccccc1.Cl
InChI Key
RLMHWGDKMJIEHH-QRPNPIFTSA-N
InChI
InChI=1S/C10H13NO2.ClH/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;/h2-6,8H,7,11H2,1H3;1H/t8-;/m0./s1
Names and Synonyms
- L-Alanine, Phenylmethyl Ester, Hydrochloride (1:1) Systematic Name
- Benzyl L-alaninate hydrochloride Synonym
- L-Alanine, phenylmethyl ester, hydrochloride (1:1) Synonym
- Alanine, benzyl ester, hydrochloride, L- Synonym
- L-Alanine, phenylmethyl ester, hydrochloride Synonym
- Alanine benzyl ester hydrochloride Synonym
- L-Alanine benzyl ester hydrochloride Synonym
- NSC 523831 Synonym
- (S)-Alanine hydrochloride benzyl ester Synonym
- (S)-Benzyl 2-aminopropanoate hydrochloride Synonym
- Benzyl alaninate hydrochloride Synonym
- L-Alanine benzyl ester hydrogen chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.68 g/mol | CAS Common Chemistry |
| 215.677 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC=1C=CC=CC1)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2.ClH/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;/h2-6,8H,7,11H2,1H3;1H/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RLMHWGDKMJIEHH-QRPNPIFTSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | L-Alanine, phenylmethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| 52.32 Ų | RDKit | |
| LogP | 1.4987999999999997 | RDKit |
| 1.4988 | RDKit | |
| Molar Refractivity | 57.13540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 215.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 215.68 g/mol. Edit any field — others recompute live.
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